Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential

TL;DR

This paper introduces a versatile coarse-grained potential for simulating chiral interactions, predicting cluster geometries, and reproducing experimental behaviors across different length scales.

Contribution

It presents a new, computationally efficient chiral potential capable of predicting diverse morphologies and reproducing experimental phenomena in chiral particle systems.

Findings

Identified four distinct morphology families for chiral rod clusters.

Reproduced key features of fd bacteriophage behavior.

Simulated pasta-like behavior in confined chiral particles.

Abstract

We present a coarse-grained single-site potential for simulating chiral interactions, with adjustable strength, handedness, and preferred twist angle. As an application, we perform basin-hopping global optimisation to predict the favoured geometries for clusters of chiral rods. The morphology phase diagram based upon these predictions has four distinct families, including previously reported structures for potentials that introduce chirality based on shape, such as membranes and helices. The transition between these two configurations reproduces some key features of experimental results for {\it{fd}} bacteriophage. The potential is computationally inexpensive, intuitive, and versatile; we expect it will be useful for large scale simulations of chiral molecules. For chiral particles confined in a cylindrical container we reproduce the behaviour observed for fusilli pasta in a jar. Hence this chiropole potential has the capability to provide insight into structures on both macroscopic and molecular length scales.